GENERAL INFO

Title: 000164830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -920.784348928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 1.6049 0.0004 1.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2711 -109.3603 -142.6680 -12.7087 -0.0020 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -920.784344561 Eh
Zero-point correction 0.287047 Eh
Thermal correction to Energy 0.303398 Eh
Thermal correction to Enthalpy 0.304342 Eh
Thermal correction to Gibbs Free Energy 0.243497 Eh
Sum of electronic and zero-point Energies -920.497297 Eh
Sum of electronic and thermal Energies -920.480947 Eh
Sum of electronic and thermal Enthalpies -920.480003 Eh
Sum of electronic and thermal Free Energies -920.540847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 -1.6048 0.0004 1.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0961 -109.5700 -142.6680 -12.6407 0.0020 0.0007

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